REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vpg_1_B DATA FIRST_RESID 174 DATA SEQUENCE GAMVYVFSTE MANKAAEAVL KGQVETIVSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 174 G HA2 0.000 nan 3.960 nan 0.000 0.244 174 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 174 G C 0.000 174.906 174.900 0.011 0.000 0.946 174 G CA 0.000 45.123 45.100 0.038 0.000 0.502 175 A N -0.651 122.166 122.820 -0.005 0.000 2.072 175 A HA 0.377 4.696 4.320 -0.001 0.000 0.216 175 A C 1.381 178.912 177.584 -0.087 0.000 1.156 175 A CA 0.881 52.898 52.037 -0.033 0.000 0.701 175 A CB -0.316 18.671 19.000 -0.022 0.000 0.816 175 A HN 0.488 nan 8.150 nan 0.000 0.458 176 M N 0.433 119.958 119.600 -0.126 0.000 2.248 176 M HA 0.273 4.753 4.480 -0.001 0.000 0.337 176 M C -0.672 175.357 176.300 -0.453 0.000 1.121 176 M CA 0.266 55.370 55.300 -0.327 0.000 1.155 176 M CB 0.805 33.159 32.600 -0.410 0.000 1.514 176 M HN -0.021 nan 8.290 nan 0.000 0.452 177 V N 4.281 123.852 119.914 -0.572 0.000 2.483 177 V HA 0.368 4.488 4.120 -0.001 0.000 0.297 177 V C -1.269 174.506 176.094 -0.531 0.000 1.027 177 V CA -0.719 61.333 62.300 -0.414 0.000 0.855 177 V CB 1.630 33.337 31.823 -0.194 0.000 0.995 177 V HN 0.647 nan 8.190 nan 0.000 0.424 178 Y N 3.347 123.644 120.300 -0.005 0.000 2.331 178 Y HA 0.601 5.150 4.550 -0.001 0.000 0.338 178 Y C 0.106 176.014 175.900 0.012 0.000 0.976 178 Y CA -0.971 57.105 58.100 -0.040 0.000 1.137 178 Y CB 1.767 40.236 38.460 0.015 0.000 1.172 178 Y HN 0.359 nan 8.280 nan 0.000 0.478 179 V N 5.247 125.163 119.914 0.004 0.000 2.350 179 V HA 0.322 4.442 4.120 -0.001 0.000 0.276 179 V C -0.555 175.496 176.094 -0.072 0.000 1.028 179 V CA -0.887 61.429 62.300 0.028 0.000 0.860 179 V CB 0.171 31.978 31.823 -0.027 0.000 0.990 179 V HN 0.526 nan 8.190 nan 0.000 0.453 180 F N 2.984 122.949 119.950 0.025 0.000 2.436 180 F HA 0.500 5.027 4.527 -0.000 0.000 0.340 180 F C 1.040 176.847 175.800 0.010 0.000 1.113 180 F CA -0.407 57.604 58.000 0.019 0.000 1.022 180 F CB 1.922 40.933 39.000 0.018 0.000 1.128 180 F HN 0.582 nan 8.300 nan 0.000 0.466 181 S N 0.853 116.647 115.700 0.156 0.000 2.624 181 S HA 0.139 4.609 4.470 -0.001 0.000 0.263 181 S C 1.053 175.732 174.600 0.132 0.000 1.287 181 S CA -0.431 57.835 58.200 0.110 0.000 0.990 181 S CB 1.104 64.341 63.200 0.061 0.000 0.950 181 S HN 0.664 nan 8.310 nan 0.000 0.561 182 T N 0.770 115.373 114.554 0.081 0.000 2.708 182 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 182 T C 1.713 176.452 174.700 0.066 0.000 1.037 182 T CA 1.751 63.888 62.100 0.062 0.000 1.146 182 T CB -0.627 68.264 68.868 0.037 0.000 0.865 182 T HN 0.852 nan 8.240 nan 0.000 0.435 183 E N 0.507 120.743 120.200 0.059 0.000 2.058 183 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 183 E C 2.121 178.766 176.600 0.076 0.000 0.997 183 E CA 1.186 57.618 56.400 0.053 0.000 0.801 183 E CB -0.107 29.616 29.700 0.038 0.000 0.746 183 E HN 0.262 nan 8.360 nan 0.000 0.450 184 M N 0.462 120.126 119.600 0.106 0.000 2.175 184 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 184 M C 2.419 178.882 176.300 0.271 0.000 1.063 184 M CA 1.459 56.852 55.300 0.154 0.000 1.119 184 M CB -1.141 31.525 32.600 0.110 0.000 1.377 184 M HN 0.283 nan 8.290 nan 0.000 0.415 185 A N 0.627 123.610 122.820 0.271 0.000 1.898 185 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 185 A C 2.045 179.658 177.584 0.049 0.000 1.181 185 A CA 1.677 53.791 52.037 0.129 0.000 0.620 185 A CB -0.669 18.331 19.000 0.000 0.000 0.819 185 A HN 0.435 nan 8.150 nan 0.000 0.442 186 N N 0.130 118.861 118.700 0.051 0.000 2.084 186 N HA -0.121 4.619 4.740 -0.001 0.000 0.190 186 N C 1.649 177.178 175.510 0.033 0.000 1.030 186 N CA 1.622 54.689 53.050 0.027 0.000 0.849 186 N CB -0.345 38.157 38.487 0.025 0.000 1.012 186 N HN 0.554 nan 8.380 nan 0.000 0.423 187 K N 0.660 121.090 120.400 0.051 0.000 2.026 187 K HA -0.002 4.318 4.320 -0.001 0.000 0.208 187 K C 2.078 178.710 176.600 0.054 0.000 1.048 187 K CA 1.280 57.596 56.287 0.048 0.000 0.929 187 K CB -0.190 32.340 32.500 0.050 0.000 0.713 187 K HN 0.132 nan 8.250 nan 0.000 0.439 188 A N 1.606 124.480 122.820 0.091 0.000 1.908 188 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 188 A C 2.396 180.002 177.584 0.037 0.000 1.181 188 A CA 1.998 54.094 52.037 0.098 0.000 0.627 188 A CB -0.823 18.306 19.000 0.216 0.000 0.818 188 A HN 0.354 nan 8.150 nan 0.000 0.445 189 A N -0.468 122.358 122.820 0.009 0.000 1.883 189 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 189 A C 1.956 179.538 177.584 -0.004 0.000 1.186 189 A CA 1.879 53.907 52.037 -0.015 0.000 0.624 189 A CB -0.469 18.515 19.000 -0.026 0.000 0.822 189 A HN 0.455 nan 8.150 nan 0.000 0.444 190 E N -0.118 120.085 120.200 0.005 0.000 2.072 190 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 190 E C 2.337 178.941 176.600 0.006 0.000 0.985 190 E CA 1.260 57.663 56.400 0.005 0.000 0.801 190 E CB -0.715 28.990 29.700 0.008 0.000 0.750 190 E HN 0.575 nan 8.360 nan 0.000 0.452 191 A N 0.958 123.785 122.820 0.013 0.000 1.933 191 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 191 A C 2.603 180.192 177.584 0.007 0.000 1.175 191 A CA 1.291 53.336 52.037 0.012 0.000 0.628 191 A CB -0.656 18.356 19.000 0.020 0.000 0.814 191 A HN 0.137 nan 8.150 nan 0.000 0.444 192 V N 0.317 120.234 119.914 0.005 0.000 2.392 192 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 192 V C 2.491 178.582 176.094 -0.005 0.000 1.059 192 V CA 1.910 64.209 62.300 -0.002 0.000 1.051 192 V CB -0.668 31.148 31.823 -0.010 0.000 0.658 192 V HN 0.583 nan 8.190 nan 0.000 0.455 193 L N -0.656 120.564 121.223 -0.005 0.000 2.201 193 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 193 L C 2.218 179.086 176.870 -0.003 0.000 1.105 193 L CA 1.400 56.237 54.840 -0.005 0.000 0.775 193 L CB -0.504 41.551 42.059 -0.006 0.000 0.913 193 L HN 0.306 nan 8.230 nan 0.000 0.440 194 K N -0.116 120.284 120.400 -0.001 0.000 2.444 194 K HA 0.136 4.456 4.320 -0.001 0.000 0.193 194 K C 1.205 177.805 176.600 -0.000 0.000 1.024 194 K CA 0.549 56.836 56.287 0.000 0.000 1.077 194 K CB 0.350 32.851 32.500 0.002 0.000 0.833 194 K HN 0.369 nan 8.250 nan 0.000 0.517 195 G N 1.757 110.556 108.800 -0.001 0.000 2.159 195 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.256 195 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.256 195 G C -0.275 174.625 174.900 -0.000 0.000 0.977 195 G CA -0.138 44.961 45.100 -0.002 0.000 0.652 195 G HN 0.378 nan 8.290 nan 0.000 0.531 196 Q N 0.195 119.996 119.800 0.002 0.000 2.441 196 Q HA 0.507 4.847 4.340 -0.001 0.000 0.234 196 Q C 1.283 177.286 176.000 0.005 0.000 1.078 196 Q CA 0.070 55.875 55.803 0.003 0.000 0.907 196 Q CB 1.470 30.211 28.738 0.006 0.000 1.269 196 Q HN 0.771 nan 8.270 nan 0.000 0.502 197 V N -1.094 118.821 119.914 0.002 0.000 3.528 197 V HA 0.222 4.341 4.120 -0.001 0.000 0.294 197 V C 0.282 176.375 176.094 -0.002 0.000 1.404 197 V CA -0.105 62.196 62.300 0.002 0.000 1.065 197 V CB 0.216 32.035 31.823 -0.005 0.000 0.904 197 V HN 0.462 nan 8.190 nan 0.000 0.435 198 E N 1.341 121.539 120.200 -0.004 0.000 2.283 198 E HA 0.551 4.900 4.350 -0.001 0.000 0.278 198 E C -0.464 176.129 176.600 -0.012 0.000 1.027 198 E CA -0.021 56.372 56.400 -0.012 0.000 0.843 198 E CB 1.717 31.411 29.700 -0.010 0.000 1.062 198 E HN 0.362 nan 8.360 nan 0.000 0.401 199 T N 2.797 117.333 114.554 -0.030 0.000 2.916 199 T HA 0.415 4.765 4.350 -0.001 0.000 0.298 199 T C -0.793 173.884 174.700 -0.038 0.000 1.031 199 T CA -0.630 61.448 62.100 -0.037 0.000 0.993 199 T CB 0.599 69.433 68.868 -0.056 0.000 1.045 199 T HN 0.311 nan 8.240 nan 0.000 0.454 200 I N 4.867 125.425 120.570 -0.020 0.000 2.337 200 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 200 I C 0.317 176.445 176.117 0.019 0.000 1.046 200 I CA -0.812 60.489 61.300 0.001 0.000 1.324 200 I CB 1.420 39.425 38.000 0.008 0.000 1.409 200 I HN 0.338 nan 8.210 nan 0.000 0.494 201 V N 5.787 125.732 119.914 0.051 0.000 2.572 201 V HA 0.194 4.314 4.120 -0.001 0.000 0.291 201 V C 0.413 176.598 176.094 0.152 0.000 1.039 201 V CA 0.318 62.687 62.300 0.116 0.000 1.055 201 V CB 1.050 32.982 31.823 0.182 0.000 0.969 201 V HN 0.842 nan 8.190 nan 0.000 0.482 202 S N 4.105 119.927 115.700 0.203 0.000 2.579 202 S HA 0.953 5.423 4.470 -0.001 0.000 0.272 202 S C -1.155 173.722 174.600 0.462 0.000 1.141 202 S CA -0.473 57.870 58.200 0.238 0.000 0.843 202 S CB 1.673 64.939 63.200 0.110 0.000 1.122 202 S HN 1.289 nan 8.310 nan 0.000 0.468 203 F N 0.000 119.947 119.950 -0.004 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 203 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574